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ENAMINE-ZINC02633127

 MMsINC code: MMs01263680
Type: Ionized
Formula: C18H29N3O+2
SMILES:   O=C(N1CCc2c(C1)cccc2)C[NH+](C)C1CC[NH+](CC1)C
InChI:   InChI=1/C18H27N3O/c1-19-10-8-17(9-11-19)20(2)14-18(22)21-12-7-15-5-3-4-6-16(15)13-21/h3-6,17H,7-14H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -1.90827  SlogP: -0.97053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144858  Sterimol/B1: 2.22298  Sterimol/B2: 4.08276  Sterimol/B3: 4.36526
  Sterimol/B4: 7.70879  Sterimol/L: 15.5328 
 
 Surface and Volume Properties
  Accessible surface: 581.579  Positive charged surface: 475.078  Negative charged surface: 106.501  Volume: 326.75
  Hydrophobic surface: 484.137  Hydrophilic surface: 97.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01263679
ENAMINE-ZINC02633127